CID 160682671

C77H98BrFN38NaO7S3- — CID 160682671

IUPAC—

SMILESBrc1cccn2nccc12.C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccn5nccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccn5nccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.[2H]CF.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-]

InChIInChI=1S/C27H33N7O3S.C22H25N7OS.C20H28N5O3.C7H5BrN2.CH3F.H3N17.Na.H2S/c1-18-22(31-25(35)37-26(2,3)4)27(17-36-18)8-13-32(14-9-27)24-29-16-21(23-28-11-15-33(23)24)38-20-6-5-12-34-19(20)7-10-30-34;1-15-19(23)22(14-30-15)5-10-27(11-6-22)21-25-13-18(20-24-8-12-28(20)21)31-17-3-2-9-29-16(17)4-7-26-29;1-14-16(23-18(26)28-19(2,3)4)20(13-27-14)6-10-24(11-7-20)17-22-8-5-15-21-9-12-25(15)17;8-6-2-1-5-10-7(6)3-4-9-10;1-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-7,10-12,15-16,18,22H,8-9,13-14,17H2,1-4H3,(H,31,35);2-4,7-9,12-13,15,19H,5-6,10-11,14,23H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H3;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,22+;15-,19+;14-,16+;;;;;/m000...../s1/i;;;;1D;;;

InChIKeyUECXXQWIBISNQZ-DWGFDSSFSA-M

MW1886.99 g/mol

LogP11.59

Rot. Bonds16

About CID 160682671

CID 160682671 (PubChem CID 160682671) has the molecular formula C77H98BrFN38NaO7S3- and a molecular weight of 1886.99 g/mol.

Molecular Properties

Compound Name	CID 160682671
PubChem CID	160682671
Molecular Formula	C77H98BrFN38NaO7S3-
Molecular Weight	1886.99 g/mol
Exact Mass	1884.68
IUPAC Name	—
SMILES	Brc1cccn2nccc12.C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccn5nccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccn5nccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.[2H]CF.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-]
InChI	InChI=1S/C27H33N7O3S.C22H25N7OS.C20H28N5O3.C7H5BrN2.CH3F.H3N17.Na.H2S/c1-18-22(31-25(35)37-26(2,3)4)27(17-36-18)8-13-32(14-9-27)24-29-16-21(23-28-11-15-33(23)24)38-20-6-5-12-34-19(20)7-10-30-34;1-15-19(23)22(14-30-15)5-10-27(11-6-22)21-25-13-18(20-24-8-12-28(20)21)31-17-3-2-9-29-16(17)4-7-26-29;1-14-16(23-18(26)28-19(2,3)4)20(13-27-14)6-10-24(11-7-20)17-22-8-5-15-21-9-12-25(15)17;8-6-2-1-5-10-7(6)3-4-9-10;1-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-7,10-12,15-16,18,22H,8-9,13-14,17H2,1-4H3,(H,31,35);2-4,7-9,12-13,15,19H,5-6,10-11,14,23H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H3;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,22+;15-,19+;14-,16+;;;;;/m000...../s1/i;;;;1D;;;
InChIKey	UECXXQWIBISNQZ-DWGFDSSFSA-M
XLogP	11.59
TPSA	517.83 Å²
H-Bond Donors	5
H-Bond Acceptors	31
Rotatable Bonds	16
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.99
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160682671?

The IUPAC name of CID 160682671 (CID 160682671) is not available.

What is the SMILES notation for CID 160682671?

The canonical SMILES for CID 160682671 is Brc1cccn2nccc12.C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccn5nccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cccn5nccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.[2H]CF.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-].

What is the InChIKey of CID 160682671?

The InChIKey is UECXXQWIBISNQZ-DWGFDSSFSA-M. The full InChI is InChI=1S/C27H33N7O3S.C22H25N7OS.C20H28N5O3.C7H5BrN2.CH3F.H3N17.Na.H2S/c1-18-22(31-25(35)37-26(2,3)4)27(17-36-18)8-13-32(14-9-27)24-29-16-21(23-28-11-15-33(23)24)38-20-6-5-12-34-19(20)7-10-30-34;1-15-19(23)22(14-30-15)5-10-27(11-6-22)21-25-13-18(20-24-8-12-28(20)21)31-17-3-2-9-29-16(17)4-7-26-29;1-14-16(23-18(26)28-19(2,3)4)20(13-27-14)6-10-24(11-7-20)17-22-8-5-15-21-9-12-25(15)17;8-6-2-1-5-10-7(6)3-4-9-10;1-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-7,10-12,15-16,18,22H,8-9,13-14,17H2,1-4H3,(H,31,35);2-4,7-9,12-13,15,19H,5-6,10-11,14,23H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H3;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,22+;15-,19+;14-,16+;;;;;/m000...../s1/i;;;;1D;;;.

What are the key properties of CID 160682671?

CID 160682671 has a molecular weight of 1886.99 g/mol, XLogP of 11.59, 16 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160682671 is sourced from PubChem (CID 160682671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).